thanks Please suggest any tool to generate the atomic position of C atoms described in example.
On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele < [email protected]> wrote: > a CNT is represented, within QE, with the supercell approach, for example > you choose a tetragonal cell, with z axis as a periodicity direction and x > and y axes where vacuum space is added to > the lattice parameter(s) to prevent periodi replicas to interact with each > other. > > The positions of the C atoms for a nanotube of given diameter must be > independently generated, I remember there are several scripts/tools > available on line. > > As an example, that should represent a (5,5) CNT (in this case an > orthorhombic cell is considered): > &CONTROL > calculation='relax' > title='C' > restart_mode='from_scratch' > nstep=100 > tprnfor=.true. > outdir='./tmp' > prefix='C' > disk_io='default' > pseudo_dir='/data/CODES/PWSCF/pseudo/' > / > &SYSTEM > ibrav=6 > a=13 > b=13 > c=2.4941531628 > nat=20 > ntyp=1 > ecutwfc=30.0 > ecutrho=180.0 > / > &ELECTRONS > / > &IONS > / > ATOMIC_SPECIES > C 12.011 C.pbe-van_bm.UPF > ATOMIC_POSITIONS { Angstrom } > C 3.4377467707 .0000000000 .0000000000 > C 3.1405379467 1.3982575809 0 > C 1.0623221745 3.2694914673 .0000000000 > C -.3593423864 3.4189144339 0 > C -2.7811955595 2.0206568529 .0000000000 > C -3.3626237555 .7147477439 0 > C -2.7811955599 -2.0206568526 .0000000000 > C -1.7188733856 -2.9771760345 0 > C 1.0623221739 -3.2694914676 .0000000000 > C 2.3003015802 -2.5547437243 0 > C 2.7811955595 2.0206568526 1.2470765814 > C 1.7188733853 2.9771760349 1.2470765814 > C -1.0623221742 3.2694914676 1.2470765814 > C -2.3003015806 2.5547437240 1.2470765814 > C -3.4377467707 0 1.2470765814 > C -3.1405379470 -1.3982575806 1.2470765814 > C -1.0623221745 -3.2694914673 1.2470765814 > C .3593423861 -3.4189144339 1.2470765814 > C 2.7811955592 -2.0206568533 1.2470765814 > C 3.3626237552 -.7147477443 1.2470765814 > K_POINTS { automatic } > 1 1 2 1 1 1 > > On 27 Jan 2017, at 15:42, Uttam Paliwal <[email protected]> wrote: > > > hi > is there any example to compute scf and nscf calculations of any kind of > simple Carbon nanotube in QE. If there is any archive then please suggest > how to construct a simple CNT in QE. > -- > Uttam Paliwal > *Assistant Professor* > Department of Physics > J.N.V. University > Jodhpur (India) > Phone- 7597908441 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: [email protected] > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: http://people.na.infn.it/~cantele > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Uttam Paliwal *Assistant Professor* Department of Physics J.N.V. University Jodhpur (India) Phone- 7597908441
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